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Mecarbinate

Mecarbinate structure

CAS No:
15574-49-9
Formula:
C13H15NO3
Chemical Name:
Mecarbinate
Synonyms:
1H-Indole-3-carboxylic acid,5-hydroxy-1,2-dimethyl-,ethyl ester;Indole-3-carboxylic acid,5-hydroxy-1,2-dimethyl-,ethyl ester;Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate;Mecarbinate;Dimecarbine;1,2-Dimethyl-3-carbethoxy-5-hydroxyindole;Ba 2676;Dimecarbin;3-(Ethoxycarbonyl)-5-hydroxy-1,2-dimethylindole;Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate;Dimekarbin;1,2-Dimethyl-3-carbethoxy-5-oxyindole;1420181-02-7
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Off-white solid

Mecarbinate Basic Attributes

Molecular Weight：

233.26

Exact Mass：

233.26

EC Number：

1308068-626-2

UNII：

Z927X3UJ2W

DSSTox ID：

DTXSID9046289

HScode：

29339900

Characteristics

PSA：

51.5

XLogP3：

2.3

Appearance：

Off-white crystalline powder

Density：

1.20±0.1 g/cm3(Predicted)

Melting Point：

207-208 °C @ Solvent: Acetone

Boiling Point：

399.8±37.0 °C(Predicted)

Flash Point：

195.6±26.5 °C

Refractive Index：

1.572

Vapor Pressure：

5.77E-07mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

hazard class code：

36/37/38

safety instructions：

26-36

RTECS Number：

NL6003600

Marks：

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

dimecarbine

Mecarbinate Use and Manufacturing

Methods of Manufacturing

General procedure: Synthetic method: A mixture of p-benzoquinone (11.89 g, 0.11 mol) And acetone 120mL Placed in 250mL eggplant bottle, A solution of 0.11 mol of the intermediate 3-substituted amino-2-butenoic acid ethyl ester was added dropwise with stirring, After the drop control temperature 30 to continue reaction 2h, The solvent was distilled off and the crude product was recrystallized from acetone.General procedure: To a solution of benzoquinone (12.40 g, 0.11 mol) in acetone (120 mL), 2a or 2b (0.11 mol) was added dropwise at 30°C, and the reaction mixture was stirred at this temperature for 2 h. After cooling to room temperature, the reaction mixture was concentrated in vacuo and the residue was purified by recrystallization with acetone to afford the product as solid. Ethyl 5-hydroxy-1, 2-dimethyl-1H-indole-3-carboxylate (3a). White solid; yield: 75.2percent; M.p.: 208-210°C (lit.[19]: 208-209°C). ESI-MS, m/z: calcd. 233.11(M+); found 234.1 ([M+H]+), 356.1([M+Na]+).50 g (0.35 mol 1 eq.) of the imine and 37.7 g (0.35 mol 1 eq.) 1, 4-benzoquinone is dissolved in 400 mL nitromethane. The mixture is left for 24 hrs (no stirring). Crystals of product precipitate. They were filtered, washed with nitromethane and recrystallized fromEtOAc. Yellow solid, yield: 25 g, 30.6 percent

Uses

Mecarbinate is a chemical intermediate of arbidol hydrochloride.

Computed Properties

Molecular Weight:233.26
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:233.10519334
Monoisotopic Mass:233.10519334
Topological Polar Surface Area:51.5
Heavy Atom Count:17
Complexity:294
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Mecarbinate

CAS No.: 15574-49-9

Content: 99.00%

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CAS No.: 15574-49-9

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Content: 98%

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Mecarbinate

CAS No.: 15574-49-9

Grade: Pharmaceutical Grade

Content: 98.00%

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